CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32189_m3_s0_p0 (10108)

Formula C₂₄H₃₅NO₃

MW 385.55

InChIKey DMEPDNFRHUGNPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.89

logP 4.1215

PSA 49.77

MR 114.439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.75811

PM7_Total_Energy_ev -4491.77825

PM7_Electronic_Energy_ev -42240.70017

PM7_Dipole_Debye 1.9372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 407.25

PM7_COSMO_Volue_cubic_ang 529.88

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.1366697921373703

OPENEYE_Name [4-(diethylamino)-1,1-dimethyl-but-2-ynyl] (2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetate

SMILES C(#CC(C)(C)OC(=O)C(c1ccccc1)(C2CCCCC2)O)CN(CC)CC

Canonical_SMILES CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC

InChI 1/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3

InChI_3D 1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3/t24-/m1/s1

AuxInfo 1/0/N:16,17,18,19,21,22,3,10,4,5,11,12,1,6,7,13,14,2,20,8,15,9,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;;s1;s16;s17;s2s18s19;s8s9s15;s20s21s22;d9;s24;s9s23;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:-4.5,2.8944,0;-3.5,2.8944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-7.5,4.6264,0;-7.5,1.1623,0;-2.5,3.8944,0;-2.5,1.8944,0;-5.5,2.8944,0;-7,3.7604,0;-7,2.0283,0;-2.5,2.8944,0;0,3.7604,0;-6.5,2.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-7.067,4.8764,0;-7.933,4.3764,0;-7.75,5.0594,0;-7.933,1.4123,0;-7.067,.9123,0;-7.75,.7293,0;-3,3.8944,0;-2,3.8944,0;-2.5,4.3944,0;-2,1.8944,0;-3,1.8944,0;-2.5,1.3944,0;-5.5,3.3944,0;-5.5,2.3944,0;-7.433,3.5104,0;-6.567,4.0104,0;-6.567,1.7783,0;-7.433,2.2783,0;1.25,3.3274,0;

Duplicates ChEBI32189_m3_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32189_m3_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32189_m3_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32189_m3_s0_p0.sdf

Formula	C₂₄H₃₅NO₃
MW	385.55
InChIKey	DMEPDNFRHUGNPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.89
logP	4.1215
PSA	49.77
MR	114.439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.75811
PM7_Total_Energy_ev	-4491.77825
PM7_Electronic_Energy_ev	-42240.70017
PM7_Dipole_Debye	1.9372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	407.25
PM7_COSMO_Volue_cubic_ang	529.88
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.1366697921373703
OPENEYE_Name	[4-(diethylamino)-1,1-dimethyl-but-2-ynyl] (2~{S})-2-cyclohexyl-2-hydroxy-2-phenyl-acetate
SMILES	C(#CC(C)(C)OC(=O)C(c1ccccc1)(C2CCCCC2)O)CN(CC)CC
Canonical_SMILES	CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC
InChI	1/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3
InChI_3D	1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3/t24-/m1/s1
AuxInfo	1/0/N:16,17,18,19,21,22,3,10,4,5,11,12,1,6,7,13,14,2,20,8,15,9,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;;s1;s16;s17;s2s18s19;s8s9s15;s20s21s22;d9;s24;s9s23;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:-4.5,2.8944,0;-3.5,2.8944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-7.5,4.6264,0;-7.5,1.1623,0;-2.5,3.8944,0;-2.5,1.8944,0;-5.5,2.8944,0;-7,3.7604,0;-7,2.0283,0;-2.5,2.8944,0;0,3.7604,0;-6.5,2.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-7.067,4.8764,0;-7.933,4.3764,0;-7.75,5.0594,0;-7.933,1.4123,0;-7.067,.9123,0;-7.75,.7293,0;-3,3.8944,0;-2,3.8944,0;-2.5,4.3944,0;-2,1.8944,0;-3,1.8944,0;-2.5,1.3944,0;-5.5,3.3944,0;-5.5,2.3944,0;-7.433,3.5104,0;-6.567,4.0104,0;-6.567,1.7783,0;-7.433,2.2783,0;1.25,3.3274,0;
Duplicates	ChEBI32189_m3_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32189_m3_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32189_m3_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32189_m3_s0_p0.sdf